[(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 640173
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H34N2O3/c1-4-25-21-7-5-18(6-8-21)11-23-13-19(20(14-23)15-24)12-22-9-16(2)26-17(3)10-22/h5-8,16-17,19-20,24H,4,9-15H2,1-3H3/t16-,17+,19-,20-/m1/s1
• InChIKey: YXJQYPGHTGENPJ-PIKOESSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4S*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-ethoxybenzyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4181795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.725749
• LogD (pH = 7.4): -0.12225696
• Log P: 1.7826748
• Molar Refractivity: 105.5954 cm^3
• Polarizability: 41.532963 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -2.33
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7